ethyl 3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]amino}propanoate

• ChemBase ID: 431624
• Molecular Formular: C17H21FN4O3
• Molecular Mass: 348.3720432
• Monoisotopic Mass: 348.15976877
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)NCCC(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H21FN4O3/c1-2-25-15(23)7-8-19-17(24)22-9-3-4-14(22)16-20-12-6-5-11(18)10-13(12)21-16/h5-6,10,14H,2-4,7-9H2,1H3,(H,19,24)(H,20,21)
• InChIKey: DRARRNKGGLNCGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]amino}propanoate
• IUPAC Traditional name: ethyl 3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonylamino]propanoate
• Synonyms: ethyl N-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.465674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2602563
• LogD (pH = 7.4): 1.3676392
• Log P: 1.3692459
• Molar Refractivity: 88.4872 cm^3
• Polarizability: 35.142277 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -3.53
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6